2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C25H29Cl2NO5S — CID 58573595

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573595) has the molecular formula C25H29Cl2NO5S and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573595
• Molecular Formula: C25H29Cl2NO5S
• Molecular Weight: 526.48 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29Cl2NO5S/c1-4-20(15-34(3,32)33)28-23(16-8-10-18(26)11-9-16)21(17-6-5-7-19(27)12-17)13-25(2,24(28)31)14-22(29)30/h5-12,20-21,23H,4,13-15H2,1-3H3,(H,29,30)/t20-,21+,23+,25+/m0/s1
• InChIKey: XQBLZSNCUVVCBF-KWLZBDKBSA-N
• XLogP: 5.35
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 58573595) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is XQBLZSNCUVVCBF-KWLZBDKBSA-N. The full InChI is InChI=1S/C25H29Cl2NO5S/c1-4-20(15-34(3,32)33)28-23(16-8-10-18(26)11-9-16)21(17-6-5-7-19(27)12-17)13-25(2,24(28)31)14-22(29)30/h5-12,20-21,23H,4,13-15H2,1-3H3,(H,29,30)/t20-,21+,23+,25+/m0/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 526.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).